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	hartrees
Energy at 0K	-117.309273
Energy at 298.15K	-117.313558
HF Energy	-117.309273
Nuclear repulsion energy	65.104846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3129	17.04
2	A₁	3144	3039	4.83
3	A₁	3131	3026	12.63
4	A₁	1522	1471	2.88
5	A₁	1275	1232	1.12
6	A₁	1040	1005	0.02
7	A₁	430	415	0.09
8	A₂	797	771	0.00
9	A₂	555	536	0.00
10	B₁	1017	983	19.18
11	B₁	823	795	72.76
12	B₁	533	515	15.27
13	B₂	3234	3126	4.87
14	B₂	3138	3033	7.74
15	B₂	1515	1465	1.08
16	B₂	1429	1382	5.68
17	B₂	1209	1169	0.39
18	B₂	940	909	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.441
H2	0.000	1.526
C3	1.225	-0.195
C4	-1.225	-0.195
H5	2.150	0.362
H6	-2.150	0.362
H7	1.293	-1.275
H8	-1.293	-1.275

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0858	1.3798	1.3798	2.1511	2.1511	2.1485	2.1485
H2	1.0858		2.1127	2.1127	2.4448	2.4448	3.0857	3.0857
C3	1.3798	2.1127		2.4491	1.0800	3.4199	1.0822	2.7393
C4	1.3798	2.1127	2.4491		3.4199	1.0800	2.7393	1.0822
H5	2.1511	2.4448	1.0800	3.4199		4.2994	1.8480	3.8121
H6	2.1511	2.4448	3.4199	1.0800	4.2994		3.8121	1.8480
H7	2.1485	3.0857	1.0822	2.7393	1.8480	3.8121		2.5857
H8	2.1485	3.0857	2.7393	1.0822	3.8121	1.8480	2.5857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.495	C1	C3	H7	121.062
C1	C4	H6	121.495	C1	C4	H8	121.062
H2	C1	C3	117.443	H2	C1	C4	117.443
C3	C1	C4	125.114	H5	C3	H7	117.443
H6	C4	H8	117.443

All results from a given calculation for C₃H₅ (Allyl radical)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.036
2	H	0.118
3	C	-0.262
4	C	-0.262
5	H	0.113
6	H	0.113
7	H	0.107
8	H	0.107

	x	y	z	Total
	0.000	0.000	0.065	0.065
CHELPG
AIM
ESP

<r²>	50.148
(<r²>)^1/2	7.082

All results from a given calculation for C3H5 (Allyl radical)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₅ (Allyl radical)